2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid

C22H26N2O3 — CID 54119179

IUPAC2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
SMILESCCc1cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C22H26N2O3/c1-5-17-13-18(9-12-20(17)27-15(3)4)22(6-2,21(25)26)24-19-10-7-16(14-23)8-11-19/h7-13,15,24H,5-6H2,1-4H3,(H,25,26)
InChIKeyNMKSBDRCGILGIZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.71
Rot. Bonds8

About 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid

2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid (PubChem CID 54119179) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
PubChem CID54119179
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
SMILESCCc1cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C22H26N2O3/c1-5-17-13-18(9-12-20(17)27-15(3)4)22(6-2,21(25)26)24-19-10-7-16(14-23)8-11-19/h7-13,15,24H,5-6H2,1-4H3,(H,25,26)
InChIKeyNMKSBDRCGILGIZ-UHFFFAOYSA-N
XLogP4.71
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-(4-cyanoanilino)-2-[4-(2-ethoxy-2-oxoethoxy)-3-methylsulfanylphenyl]butanoic acid
CID 54364332
2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
CID 57149041
2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
CID 54170947
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
N-(3-ethyl-4-propan-2-yloxyphenyl)acetamide
CID 66916731
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
CID 91403826
2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
CID 54291630
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid
CID 54416545
5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47704156
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid (CID 54119179) is 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid is CCc1cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)ccc1OC(C)C.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid?
The InChIKey is NMKSBDRCGILGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-5-17-13-18(9-12-20(17)27-15(3)4)22(6-2,21(25)26)24-19-10-7-16(14-23)8-11-19/h7-13,15,24H,5-6H2,1-4H3,(H,25,26).
What are the key properties of 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid?
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid has a molecular weight of 366.46 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid is sourced from PubChem (CID 54119179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).